4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile

C15H14N2OS — CID 114485215

IUPAC4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)c1ccccc1N
InChIInChI=1S/C15H14N2OS/c1-11-8-12(9-16)6-7-13(11)10-19(18)15-5-3-2-4-14(15)17/h2-8H,10,17H2,1H3
InChIKeyCCLGQJMRFTXLPI-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.76
Rot. Bonds3

About 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile

4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile (PubChem CID 114485215) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
PubChem CID114485215
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)c1ccccc1N
InChIInChI=1S/C15H14N2OS/c1-11-8-12(9-16)6-7-13(11)10-19(18)15-5-3-2-4-14(15)17/h2-8H,10,17H2,1H3
InChIKeyCCLGQJMRFTXLPI-UHFFFAOYSA-N
XLogP2.76
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808
3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-amino-3-methylbenzonitrile
CID 7010316
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile (CID 114485215) is 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)c1ccccc1N.
What is the InChIKey of 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The InChIKey is CCLGQJMRFTXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-11-8-12(9-16)6-7-13(11)10-19(18)15-5-3-2-4-14(15)17/h2-8H,10,17H2,1H3.
What are the key properties of 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile?
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).